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Mg2(CdHg2)3

Alexandria ALEX

Alex-ID: agm003347784 · Space group: I4/mmm (#139)

Basic Information

Formula
Mg2(CdHg2)3
Alex-ID
agm003347784
Elements
3
Sites
11
Space group
I4/mmm (#139)
Crystal system
tetragonal
Volume
289.27
ų
Cell a
4.5955
Å
Cell b
4.5955
Å
Cell c
14.0774
Å
α angle
99.39
°
β angle
99.39
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Mg2(CdHg2)3
Mg
2.00 · 18.2%
Cd
3.00 · 27.3%
Hg
6.00 · 54.5%

Energy & Stability

Energy above hull
0.1198
eV/atom
Formation energy
0.0508
eV/atom
Corrected total energy
-7.5663
eV
Raw total energy
-7.5663
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
4.7498
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A2B3C6_167_spg139

Decomposition

Hg Cd MgHg

Computed at

2022-02-04 17:38:36.410461

Citation

Alexandria website
https://alexandria.icams.rub.de/
Attribution

The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm003347784).

Reference

Th. Cavignac, J. Schmidt, P.-P. De Breuck, A. Loew, T. F. T. Cerqueira, H.-C. Wang, A. Bochkarev, Y. Lysogorskiy, A. H. Romero, R. Drautz, S. Botti and M. A. L. Marques. AI-Driven expansion and application of the Alexandria database. J. Phys. Mater. 9, 025014 (2026). https://doi.org/10.1088/2515-7639/ae6620

BibTeX
@article{Cavignac2026Alexandria,
  author  = {Cavignac, Th{\'e}o and Schmidt, Jonathan and De Breuck, Pierre-Paul and Loew, Antoine
             and Cerqueira, Tiago F. T. and Wang, Hai-Chen and Bochkarev, Anton
             and Lysogorskiy, Yury and Romero, Aldo H. and Drautz, Ralf and Botti, Silvana
             and Marques, Miguel A. L.},
  title   = {{AI}-Driven expansion and application of the {A}lexandria database},
  journal = {Journal of Physics: Materials},
  year    = {2026},
  volume  = {9},
  number  = {2},
  pages   = {025014},
  doi     = {10.1088/2515-7639/ae6620},
  url     = {https://doi.org/10.1088/2515-7639/ae6620}
}

3D Crystal Structure Rendering

Loading 3D structure…

Style: Ball & Stick
Raw CIF Data
# CIF generated by HEAS from Alexandria entry agm003347784
data_agm003347784
_cell_length_a     4.59552
_cell_length_b     4.59552
_cell_length_c     14.07745
_cell_angle_alpha  99.39400
_cell_angle_beta   99.39400
_cell_angle_gamma  90.00000
_cell_volume       289.26957
_symmetry_space_group_name_H-M 'P 1'
_symmetry_Int_Tables_number 1
loop_
_symmetry_equiv_pos_as_xyz
  'x, y, z'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
  Mg1 Mg 0.36110 0.36110 0.72219 1.00000
  Mg2 Mg 0.63890 0.63890 0.27781 1.00000
  Cd1 Cd 0.00000 0.00000 0.00000 1.00000
  Cd2 Cd 0.84585 0.84585 0.69170 1.00000
  Cd3 Cd 0.15415 0.15415 0.30830 1.00000
  Hg1 Hg 0.07081 0.57081 0.14162 1.00000
  Hg2 Hg 0.57081 0.07081 0.14162 1.00000
  Hg3 Hg 0.92919 0.42919 0.85838 1.00000
  Hg4 Hg 0.42919 0.92919 0.85838 1.00000
  Hg5 Hg 0.73992 0.73992 0.47984 1.00000
  Hg6 Hg 0.26008 0.26008 0.52016 1.00000
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